# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ogawa160926
_database_code_depnum_ccdc_archive 'CCDC 1941853'
loop_
_audit_author_name
_audit_author_address
'Takayoshi Suzuki'
;Okayama University
Japan
;
_audit_update_record             
;
2019-08-15 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;

_audit_creation_date             2019-08-15
_audit_creation_method           'by CrystalStructure 4.3'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C82 H106 Cl2 Mn2 N4 O25'
_chemical_formula_moiety         
'C70 H68 Mn2 N4 O10 2+, 2(Cl O4 1-), 2(C6 H14 O) 5(H2 O)'
_chemical_formula_weight         1728.53
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.0476(15)
_cell_length_b                   13.524(2)
_cell_length_c                   15.220(3)
_cell_angle_alpha                103.322(6)
_cell_angle_beta                 92.830(5)
_cell_angle_gamma                105.832(4)
_cell_volume                     2113.5(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9633
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      27.55
_cell_measurement_temperature    188
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             910.00
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_T_max  0.957

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      188
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            20828
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.182
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9616
_reflns_number_gt                4693
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.2755
_refine_ls_wR_factor_gt          0.2233
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9616
_refine_ls_number_parameters     566
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1285P)²+0.8792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.48818(7) 0.44365(6) 0.58674(5) 0.0448(3) Uani 1 1 d . . . . .
Cl1 Cl 1.0864(8) 0.7293(7) 0.6411(7) 0.076(4) Uani 0.6 1 d . . P A 1
Cl2 Cl 1.0901(11) 0.7379(9) 0.6374(10) 0.078(5) Uani 0.4 1 d . . P A 2
O1 O 0.5082(3) 0.2880(3) 0.6016(2) 0.0503(9) Uani 1 1 d . . . . .
O2 O 0.4625(3) 0.4963(3) 0.7060(2) 0.0473(8) Uani 1 1 d . . . . .
O3 O 0.6916(3) 0.9454(2) 0.8933(2) 0.0454(8) Uani 1 1 d . . . . .
O4 O 0.4945(3) 0.5959(2) 0.5410(2) 0.0442(8) Uani 1 1 d . . . . .
O51 O 0.8482(9) 0.4649(7) 0.2155(7) 0.141(4) Uani 0.7 1 d D . P B 1
O52 O 1.0001(16) 0.5272(16) 0.2852(15) 0.164(12) Uani 0.3 1 d D . P B 2
O6 O 0.3699(4) 1.1484(3) 0.6821(3) 0.0703(12) Uani 1 1 d . . . . .
O7 O 0.9954(4) 0.7599(5) 0.6883(3) 0.1047(19) Uani 1 1 d . . . . .
O8 O 1.2077(5) 0.7860(6) 0.6816(7) 0.169(3) Uani 1 1 d . . . . .
O91 O 1.092(2) 0.739(3) 0.5618(14) 0.213(13) Uani 0.6 1 d . . P A 1
O101 O 1.085(2) 0.6307(12) 0.6456(18) 0.221(10) Uani 0.6 1 d . . P A 1
O92 O 1.0703(14) 0.7898(17) 0.5615(16) 0.115(8) Uani 0.4 1 d . . P A 2
O102 O 1.0415(16) 0.6310(13) 0.5777(16) 0.109(7) Uani 0.4 1 d . . P A 2
O11 O 1.1077(16) 0.5068(13) -0.0296(12) 0.160(6) Uiso 0.5 1 d . . P C 2
O121 O 1.074(2) 0.5078(16) 0.0790(16) 0.126(7) Uiso 0.33 1 d . . P D 1
O131 O 1.222(5) 0.482(4) -0.004(3) 0.25(2) Uiso 0.33 1 d . . P E 1
O122 O 1.1422(19) 0.5105(12) 0.1132(12) 0.083(4) Uiso 0.33 1 d . . P F 2
O132 O 1.265(3) 0.534(2) 0.025(2) 0.149(10) Uiso 0.33 1 d . . P C 2
O123 O 1.208(2) 0.5172(15) 0.0871(16) 0.109(6) Uiso 0.33 1 d . . P G 3
O133 O 1.316(2) 0.4809(16) 0.0010(13) 0.110(6) Uiso 0.33 1 d . . P H 3
N1 N 0.6775(4) 0.4921(3) 0.6246(3) 0.0450(10) Uani 1 1 d . . . . .
N2 N 0.7031(4) 0.6177(3) 0.4492(3) 0.0510(11) Uani 1 1 d . . . . .
C1 C 0.6109(5) 0.2450(4) 0.5713(4) 0.0530(13) Uani 1 1 d . . . . .
H1A H 0.5994 0.2213 0.5040 0.064 Uiso 1 1 calc R U . . .
H1B H 0.6078 0.1824 0.5953 0.064 Uiso 1 1 calc R U . . .
C2 C 0.7402(5) 0.3277(4) 0.6033(4) 0.0501(13) Uani 1 1 d . . . . .
H2A H 0.7547 0.3446 0.6705 0.060 Uiso 1 1 calc R U . . .
H2B H 0.8064 0.2959 0.5793 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7561(5) 0.4311(4) 0.5748(3) 0.0489(13) Uani 1 1 d . . . . .
H3A H 0.8462 0.4740 0.5877 0.059 Uiso 1 1 calc R U . . .
H3B H 0.7306 0.4150 0.5085 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7326(5) 0.5658(4) 0.6961(3) 0.0463(12) Uani 1 1 d . . . . .
H4 H 0.8226 0.5882 0.7040 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6697(5) 0.6179(4) 0.7658(3) 0.0417(11) Uani 1 1 d . . . . .
C6 C 0.5389(4) 0.5768(4) 0.7700(3) 0.0415(11) Uani 1 1 d . . . . .
C7 C 0.4888(5) 0.6225(4) 0.8468(4) 0.0531(14) Uani 1 1 d . . . . .
H7 H 0.4018 0.5947 0.8530 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5637(5) 0.7064(4) 0.9124(3) 0.0505(13) Uani 1 1 d . . . . .
H8 H 0.5268 0.7369 0.9628 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6920(4) 0.7490(4) 0.9084(3) 0.0422(11) Uani 1 1 d . . . . .
C10 C 0.7433(5) 0.7036(4) 0.8345(3) 0.0441(12) Uani 1 1 d . . . . .
H10 H 0.8310 0.7315 0.8303 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7679(4) 0.8462(4) 0.9798(3) 0.0432(12) Uani 1 1 d . . . . .
C12 C 0.8417(5) 0.8428(4) 1.0546(3) 0.0467(12) Uani 1 1 d . . . . .
H12 H 0.8458 0.7765 1.0636 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9100(5) 0.9375(4) 1.1169(3) 0.0538(14) Uani 1 1 d . . . . .
H13 H 0.9627 0.9352 1.1671 0.065 Uiso 1 1 calc R U . . .
C14 C 0.9022(5) 1.0337(4) 1.1066(3) 0.0476(12) Uani 1 1 d . . . . .
H14 H 0.9482 1.0969 1.1506 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8286(4) 1.0402(4) 1.0336(3) 0.0458(12) Uani 1 1 d . . . . .
C16 C 0.7637(4) 0.9445(4) 0.9704(3) 0.0425(11) Uani 1 1 d . . . . .
C17 C 0.8065(5) 1.1402(4) 1.0156(3) 0.0483(13) Uani 1 1 d . . . . .
C18 C 0.9057(5) 1.2399(4) 1.0707(4) 0.0597(15) Uani 1 1 d . . . . .
H18A H 0.9897 1.2382 1.0540 0.072 Uiso 1 1 calc R U . . .
H18B H 0.9039 1.2434 1.1357 0.072 Uiso 1 1 calc R U . . .
H18C H 0.8874 1.3026 1.0581 0.072 Uiso 1 1 calc R U . . .
C19 C 0.6750(5) 1.1471(5) 1.0435(4) 0.0671(17) Uani 1 1 d . . . . .
H19A H 0.6720 1.1461 1.1075 0.080 Uiso 1 1 calc R U . . .
H19B H 0.6084 1.0862 1.0055 0.080 Uiso 1 1 calc R U . . .
H19C H 0.6617 1.2131 1.0349 0.080 Uiso 1 1 calc R U . . .
C20 C 0.7450(5) 1.0293(4) 0.8557(3) 0.0442(12) Uani 1 1 d . . . . .
C21 C 0.8047(5) 1.1291(4) 0.9136(3) 0.0479(12) Uani 1 1 d . . . . .
C22 C 0.8581(6) 1.2086(4) 0.8724(4) 0.0608(15) Uani 1 1 d . . . . .
H22 H 0.8993 1.2781 0.9091 0.073 Uiso 1 1 calc R U . . .
C23 C 0.8534(6) 1.1899(4) 0.7789(4) 0.0686(17) Uani 1 1 d . . . . .
H23 H 0.8904 1.2466 0.7525 0.082 Uiso 1 1 calc R U . . .
C24 C 0.7952(5) 1.0890(4) 0.7232(4) 0.0571(14) Uani 1 1 d . . . . .
H24 H 0.7950 1.0760 0.6591 0.068 Uiso 1 1 calc R U . . .
C25 C 0.7378(5) 1.0080(4) 0.7615(3) 0.0451(12) Uani 1 1 d . . . . .
C26 C 0.7396(5) 0.8491(4) 0.6394(3) 0.0452(12) Uani 1 1 d . . . . .
H26 H 0.8247 0.8846 0.6337 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6747(5) 0.8975(4) 0.7037(3) 0.0452(12) Uani 1 1 d . . . . .
C28 C 0.5507(5) 0.8432(4) 0.7123(3) 0.0443(12) Uani 1 1 d . . . . .
H28 H 0.5065 0.8757 0.7568 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4917(5) 0.7443(4) 0.6581(3) 0.0427(11) Uani 1 1 d . . . . .
H29 H 0.4073 0.7088 0.6653 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5537(5) 0.6951(3) 0.5925(3) 0.0402(11) Uani 1 1 d . . . . .
C31 C 0.6787(4) 0.7470(4) 0.5824(3) 0.0426(11) Uani 1 1 d . . . . .
C32 C 0.7497(5) 0.6966(4) 0.5178(4) 0.0509(13) Uani 1 1 d . . . . .
H32 H 0.8394 0.7249 0.5276 0.061 Uiso 1 1 calc R U . . .
C33 C 0.7910(6) 0.5677(5) 0.3960(4) 0.0707(18) Uani 1 1 d D . . . .
H33A H 0.8657 0.5727 0.4374 0.085 Uiso 1 1 calc R U . . .
H33B H 0.7472 0.4915 0.3686 0.085 Uiso 1 1 calc R U . . .
C34 C 0.8336(6) 0.6206(5) 0.3233(5) 0.084(2) Uani 1 1 d D . . . .
H34A H 0.8863 0.6942 0.3522 0.101 Uiso 1 1 calc R U . . .
H34B H 0.7579 0.6252 0.2886 0.101 Uiso 1 1 calc R U . . .
C35 C 0.9089(10) 0.5676(7) 0.2563(7) 0.141(4) Uani 1 1 d D . . . .
C36 C 0.2771(6) 1.0507(5) 0.6343(4) 0.0660(16) Uani 1 1 d . . . . .
H36 H 0.2620 1.0007 0.6745 0.079 Uiso 1 1 calc R U . . .
C37 C 0.3314(7) 1.0041(5) 0.5526(5) 0.089(2) Uani 1 1 d . . . . .
H37A H 0.4068 0.9861 0.5720 0.107 Uiso 1 1 calc R U . . .
H37B H 0.3548 1.0558 0.5161 0.107 Uiso 1 1 calc R U . . .
H37C H 0.2683 0.9397 0.5162 0.107 Uiso 1 1 calc R U . . .
C38 C 0.1540(8) 1.0726(7) 0.6106(6) 0.103(3) Uani 1 1 d . . . . .
H38A H 0.1680 1.1215 0.5711 0.124 Uiso 1 1 calc R U . . .
H38B H 0.1237 1.1046 0.6665 0.124 Uiso 1 1 calc R U . . .
H38C H 0.0906 1.0058 0.5789 0.124 Uiso 1 1 calc R U . . .
C39 C 0.3793(6) 1.1714(5) 0.7795(4) 0.0641(16) Uani 1 1 d . . . . .
H39 H 0.2917 1.1587 0.7976 0.077 Uiso 1 1 calc R U . . .
C40 C 0.4415(9) 1.1001(8) 0.8151(6) 0.122(3) Uani 1 1 d . . . . .
H40A H 0.5330 1.1240 0.8124 0.146 Uiso 1 1 calc R U . . .
H40B H 0.4064 1.0270 0.7779 0.146 Uiso 1 1 calc R U . . .
H40C H 0.4256 1.1030 0.8783 0.146 Uiso 1 1 calc R U . . .
C41 C 0.4486(10) 1.2868(6) 0.8158(5) 0.119(3) Uani 1 1 d . . . . .
H41A H 0.4210 1.3275 0.7775 0.143 Uiso 1 1 calc R U . . .
H41B H 0.5399 1.2973 0.8157 0.143 Uiso 1 1 calc R U . . .
H41C H 0.4303 1.3111 0.8782 0.143 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR2008
_computing_structure_refinement  'SHELXL Version 2014/7'
_computing_publication_material  'CrystalStructure 4.3'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.857(3) . ?
Mn1 O4 1.927(3) 2_666 ?
Mn1 N1 2.024(4) . ?
Mn1 N2 2.043(4) 2_666 ?
Mn1 O1 2.236(3) . ?
Mn1 O4 2.305(3) . ?
Cl1 O91 1.25(2) . ?
Cl1 O101 1.348(16) . ?
Cl1 O7 1.364(10) . ?
Cl1 O8 1.380(10) . ?
Cl2 O8 1.347(13) . ?
Cl2 O7 1.389(13) . ?
Cl2 O102 1.458(17) . ?
Cl2 O92 1.52(3) . ?
O1 C1 1.458(6) . ?
O2 C6 1.332(5) . ?
O3 C16 1.389(6) . ?
O3 C20 1.390(6) . ?
O4 C30 1.353(5) . ?
O4 Mn1 1.928(3) 2_666 ?
O51 C35 1.347(8) . ?
O52 C35 1.370(10) . ?
O6 C39 1.435(7) . ?
O6 C36 1.439(7) . ?
O11 O132 1.79(4) . ?
N1 C4 1.286(6) . ?
N1 C3 1.474(6) . ?
N2 C32 1.276(6) . ?
N2 C33 1.497(7) . ?
N2 Mn1 2.043(4) 2_666 ?
C1 C2 1.528(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.526(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.448(7) . ?
C4 H4 0.9500 . ?
C5 C10 1.394(6) . ?
C5 C6 1.410(7) . ?
C6 C7 1.404(7) . ?
C7 C8 1.361(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(6) . ?
C9 C11 1.504(6) . ?
C10 H10 0.9500 . ?
C11 C16 1.382(7) . ?
C11 C12 1.385(7) . ?
C12 C13 1.396(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(6) . ?
C15 C17 1.519(7) . ?
C17 C18 1.518(7) . ?
C17 C21 1.522(7) . ?
C17 C19 1.555(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.389(7) . ?
C20 C21 1.394(6) . ?
C21 C22 1.379(8) . ?
C22 C23 1.382(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(7) . ?
C24 H24 0.9500 . ?
C25 C27 1.503(6) . ?
C26 C27 1.390(7) . ?
C26 C31 1.413(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(7) . ?
C28 C29 1.362(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(7) . ?
C31 C32 1.452(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.480(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.523(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 C37 1.490(9) . ?
C36 C38 1.511(10) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.495(9) . ?
C39 C40 1.503(10) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O4 171.98(15) . 2_666 ?
O2 Mn1 N1 89.78(15) . . ?
O4 Mn1 N1 93.50(15) 2_666 . ?
O2 Mn1 N2 90.28(15) . 2_666 ?
O4 Mn1 N2 87.09(15) 2_666 2_666 ?
N1 Mn1 N2 174.94(17) . 2_666 ?
O2 Mn1 O1 97.34(14) . . ?
O4 Mn1 O1 90.35(13) 2_666 . ?
N1 Mn1 O1 82.48(15) . . ?
N2 Mn1 O1 92.50(15) 2_666 . ?
O2 Mn1 O4 95.83(14) . . ?
O4 Mn1 O4 76.74(13) 2_666 . ?
N1 Mn1 O4 92.36(15) . . ?
N2 Mn1 O4 92.66(15) 2_666 . ?
O1 Mn1 O4 165.82(12) . . ?
O91 Cl1 O101 111.5(17) . . ?
O91 Cl1 O7 118.6(12) . . ?
O101 Cl1 O7 110.2(13) . . ?
O91 Cl1 O8 101.6(15) . . ?
O101 Cl1 O8 100.4(11) . . ?
O7 Cl1 O8 112.8(8) . . ?
O8 Cl2 O7 113.3(9) . . ?
O8 Cl2 O102 127.9(13) . . ?
O7 Cl2 O102 108.7(10) . . ?
O8 Cl2 O92 109.1(11) . . ?
O7 Cl2 O92 99.2(13) . . ?
O102 Cl2 O92 92.8(15) . . ?
C1 O1 Mn1 124.7(3) . . ?
C6 O2 Mn1 128.7(3) . . ?
C16 O3 C20 113.9(4) . . ?
C30 O4 Mn1 120.9(3) . 2_666 ?
C30 O4 Mn1 123.8(3) . . ?
Mn1 O4 Mn1 103.26(13) 2_666 . ?
C39 O6 C36 115.5(4) . . ?
C4 N1 C3 117.1(4) . . ?
C4 N1 Mn1 123.8(3) . . ?
C3 N1 Mn1 118.7(3) . . ?
C32 N2 C33 118.9(5) . . ?
C32 N2 Mn1 121.4(4) . 2_666 ?
C33 N2 Mn1 119.7(3) . 2_666 ?
O1 C1 C2 111.5(4) . . ?
O1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
O1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C1 115.0(4) . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N1 C3 C2 110.2(4) . . ?
N1 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 C5 125.9(5) . . ?
N1 C4 H4 117.1 . . ?
C5 C4 H4 117.1 . . ?
C10 C5 C6 120.0(4) . . ?
C10 C5 C4 118.5(4) . . ?
C6 C5 C4 121.2(4) . . ?
O2 C6 C7 119.2(4) . . ?
O2 C6 C5 123.2(4) . . ?
C7 C6 C5 117.6(4) . . ?
C8 C7 C6 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 122.5(5) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 117.7(4) . . ?
C10 C9 C11 122.2(4) . . ?
C8 C9 C11 120.0(4) . . ?
C9 C10 C5 121.6(5) . . ?
C9 C10 H10 119.2 . . ?
C5 C10 H10 119.2 . . ?
C16 C11 C12 118.1(4) . . ?
C16 C11 C9 118.3(4) . . ?
C12 C11 C9 123.6(5) . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 121.1(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 117.0(5) . . ?
C14 C15 C17 126.9(4) . . ?
C16 C15 C17 116.1(4) . . ?
C11 C16 O3 116.6(4) . . ?
C11 C16 C15 123.2(5) . . ?
O3 C16 C15 120.2(4) . . ?
C18 C17 C15 111.9(4) . . ?
C18 C17 C21 112.4(4) . . ?
C15 C17 C21 107.1(4) . . ?
C18 C17 C19 107.7(4) . . ?
C15 C17 C19 108.9(4) . . ?
C21 C17 C19 108.9(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 O3 117.6(4) . . ?
C25 C20 C21 123.5(5) . . ?
O3 C20 C21 118.8(4) . . ?
C22 C21 C20 116.2(5) . . ?
C22 C21 C17 126.2(4) . . ?
C20 C21 C17 117.7(5) . . ?
C21 C22 C23 121.7(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.5(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C20 118.4(4) . . ?
C24 C25 C27 121.2(5) . . ?
C20 C25 C27 120.3(4) . . ?
C27 C26 C31 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C31 C26 H26 120.1 . . ?
C26 C27 C28 119.2(4) . . ?
C26 C27 C25 119.7(5) . . ?
C28 C27 C25 121.0(4) . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.6(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
O4 C30 C29 119.6(4) . . ?
O4 C30 C31 120.6(4) . . ?
C29 C30 C31 119.7(4) . . ?
C30 C31 C26 119.4(4) . . ?
C30 C31 C32 121.8(4) . . ?
C26 C31 C32 118.8(5) . . ?
N2 C32 C31 126.2(5) . . ?
N2 C32 H32 116.9 . . ?
C31 C32 H32 116.9 . . ?
C34 C33 N2 111.1(6) . . ?
C34 C33 H33A 109.4 . . ?
N2 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
N2 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 116.1(7) . . ?
C33 C34 H34A 108.3 . . ?
C35 C34 H34A 108.3 . . ?
C33 C34 H34B 108.3 . . ?
C35 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
O51 C35 C34 113.5(7) . . ?
O52 C35 C34 121.2(11) . . ?
O6 C36 C37 107.3(5) . . ?
O6 C36 C38 109.6(5) . . ?
C37 C36 C38 112.9(6) . . ?
O6 C36 H36 109.0 . . ?
C37 C36 H36 109.0 . . ?
C38 C36 H36 109.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C39 C41 107.5(5) . . ?
O6 C39 C40 111.3(5) . . ?
C41 C39 C40 113.1(7) . . ?
O6 C39 H39 108.3 . . ?
C41 C39 H39 108.3 . . ?
C40 C39 H39 108.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Mn1 O2 C6 28.8(4) . . . . ?
N2 Mn1 O2 C6 -156.3(4) 2_666 . . . ?
O1 Mn1 O2 C6 111.1(4) . . . . ?
O4 Mn1 O2 C6 -63.6(4) . . . . ?
Mn1 O1 C1 C2 48.6(5) . . . . ?
O1 C1 C2 C3 -56.3(6) . . . . ?
C4 N1 C3 C2 96.8(5) . . . . ?
Mn1 N1 C3 C2 -75.6(5) . . . . ?
C1 C2 C3 N1 70.1(6) . . . . ?
C3 N1 C4 C5 -164.8(5) . . . . ?
Mn1 N1 C4 C5 7.1(8) . . . . ?
N1 C4 C5 C10 -173.8(5) . . . . ?
N1 C4 C5 C6 12.7(8) . . . . ?
Mn1 O2 C6 C7 162.5(4) . . . . ?
Mn1 O2 C6 C5 -18.8(7) . . . . ?
C10 C5 C6 O2 178.8(5) . . . . ?
C4 C5 C6 O2 -7.7(8) . . . . ?
C10 C5 C6 C7 -2.5(7) . . . . ?
C4 C5 C6 C7 170.9(5) . . . . ?
O2 C6 C7 C8 -178.5(5) . . . . ?
C5 C6 C7 C8 2.7(8) . . . . ?
C6 C7 C8 C9 -1.6(9) . . . . ?
C7 C8 C9 C10 0.2(8) . . . . ?
C7 C8 C9 C11 175.9(5) . . . . ?
C8 C9 C10 C5 0.0(8) . . . . ?
C11 C9 C10 C5 -175.6(5) . . . . ?
C6 C5 C10 C9 1.2(8) . . . . ?
C4 C5 C10 C9 -172.4(5) . . . . ?
C10 C9 C11 C16 93.5(6) . . . . ?
C8 C9 C11 C16 -82.0(6) . . . . ?
C10 C9 C11 C12 -86.6(7) . . . . ?
C8 C9 C11 C12 97.9(6) . . . . ?
C16 C11 C12 C13 -0.8(7) . . . . ?
C9 C11 C12 C13 179.4(4) . . . . ?
C11 C12 C13 C14 2.0(8) . . . . ?
C12 C13 C14 C15 -1.3(8) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C13 C14 C15 C17 177.2(5) . . . . ?
C12 C11 C16 O3 178.3(4) . . . . ?
C9 C11 C16 O3 -1.9(6) . . . . ?
C12 C11 C16 C15 -1.1(7) . . . . ?
C9 C11 C16 C15 178.7(4) . . . . ?
C20 O3 C16 C11 -141.6(4) . . . . ?
C20 O3 C16 C15 37.8(6) . . . . ?
C14 C15 C16 C11 1.9(7) . . . . ?
C17 C15 C16 C11 -176.2(4) . . . . ?
C14 C15 C16 O3 -177.6(4) . . . . ?
C17 C15 C16 O3 4.4(7) . . . . ?
C14 C15 C17 C18 17.9(7) . . . . ?
C16 C15 C17 C18 -164.3(4) . . . . ?
C14 C15 C17 C21 141.4(5) . . . . ?
C16 C15 C17 C21 -40.7(6) . . . . ?
C14 C15 C17 C19 -101.0(6) . . . . ?
C16 C15 C17 C19 76.8(5) . . . . ?
C16 O3 C20 C25 139.1(5) . . . . ?
C16 O3 C20 C21 -39.6(6) . . . . ?
C25 C20 C21 C22 0.1(8) . . . . ?
O3 C20 C21 C22 178.7(5) . . . . ?
C25 C20 C21 C17 -179.3(5) . . . . ?
O3 C20 C21 C17 -0.6(7) . . . . ?
C18 C17 C21 C22 -16.7(8) . . . . ?
C15 C17 C21 C22 -140.0(6) . . . . ?
C19 C17 C21 C22 102.5(6) . . . . ?
C18 C17 C21 C20 162.5(5) . . . . ?
C15 C17 C21 C20 39.3(6) . . . . ?
C19 C17 C21 C20 -78.3(6) . . . . ?
C20 C21 C22 C23 -0.5(9) . . . . ?
C17 C21 C22 C23 178.7(5) . . . . ?
C21 C22 C23 C24 -0.7(10) . . . . ?
C22 C23 C24 C25 2.3(9) . . . . ?
C23 C24 C25 C20 -2.7(8) . . . . ?
C23 C24 C25 C27 -179.5(5) . . . . ?
O3 C20 C25 C24 -177.1(5) . . . . ?
C21 C20 C25 C24 1.6(8) . . . . ?
O3 C20 C25 C27 -0.3(7) . . . . ?
C21 C20 C25 C27 178.4(5) . . . . ?
C31 C26 C27 C28 1.4(8) . . . . ?
C31 C26 C27 C25 -177.4(5) . . . . ?
C24 C25 C27 C26 50.3(7) . . . . ?
C20 C25 C27 C26 -126.4(6) . . . . ?
C24 C25 C27 C28 -128.5(6) . . . . ?
C20 C25 C27 C28 54.8(7) . . . . ?
C26 C27 C28 C29 -0.9(8) . . . . ?
C25 C27 C28 C29 177.9(5) . . . . ?
C27 C28 C29 C30 -0.2(8) . . . . ?
Mn1 O4 C30 C29 140.6(4) 2_666 . . . ?
Mn1 O4 C30 C29 -83.2(5) . . . . ?
Mn1 O4 C30 C31 -41.9(6) 2_666 . . . ?
Mn1 O4 C30 C31 94.3(5) . . . . ?
C28 C29 C30 O4 178.3(4) . . . . ?
C28 C29 C30 C31 0.7(8) . . . . ?
O4 C30 C31 C26 -177.7(4) . . . . ?
C29 C30 C31 C26 -0.2(8) . . . . ?
O4 C30 C31 C32 -0.6(8) . . . . ?
C29 C30 C31 C32 176.9(5) . . . . ?
C27 C26 C31 C30 -0.9(8) . . . . ?
C27 C26 C31 C32 -178.0(5) . . . . ?
C33 N2 C32 C31 -172.8(5) . . . . ?
Mn1 N2 C32 C31 5.3(8) 2_666 . . . ?
C30 C31 C32 N2 19.7(9) . . . . ?
C26 C31 C32 N2 -163.2(5) . . . . ?
C32 N2 C33 C34 -88.4(7) . . . . ?
Mn1 N2 C33 C34 93.5(5) 2_666 . . . ?
N2 C33 C34 C35 -171.9(6) . . . . ?
C33 C34 C35 O51 55.3(13) . . . . ?
C33 C34 C35 O52 -42.0(16) . . . . ?
C39 O6 C36 C37 -142.8(6) . . . . ?
C39 O6 C36 C38 94.3(7) . . . . ?
C36 O6 C39 C41 -163.2(6) . . . . ?
C36 O6 C39 C40 72.5(8) . . . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shimizu111004b
_database_code_depnum_ccdc_archive 'CCDC 1941932'
loop_
_audit_author_name
_audit_author_address
'Masakazu Hirotsu'
;Kanagawa University
Japan
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;

#==============================================================================

_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C74 H71 Mn4 N4 O15 1+, B F4 1-, 2(C H2 Cl2), H2 O'
_chemical_formula_sum            'C76 H77 B Cl4 F4 Mn4 N4 O16'
_chemical_formula_weight         1750.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.2444(13)
_cell_length_b                   17.0667(17)
_cell_length_c                   16.6189(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.476(3)
_cell_angle_gamma                90
_cell_volume                     3755.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123
_cell_measurement_reflns_used    13264
_cell_measurement_theta_min      4.0252
_cell_measurement_theta_max      27.4816

#==============================================================================

# EXPERIMENTAL DATA

_exptl_crystal_description       Platelet
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             1796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.880
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8290
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.6306
_diffrn_reflns_number            36416
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.025
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             16171
_reflns_number_gt                12610
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_max     0.894
_reflns_Friedel_fraction_full    0.922

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

#==============================================================================

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

#==============================================================================

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0985P)²+1.9860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4325 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.480(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16171
_refine_ls_number_parameters     1043
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1913
_refine_ls_wR_factor_gt          0.1729
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 0.5392(7) 0.3838(5) 0.3648(6) 0.045(2) Uani 1 1 d . . . . .
H8A H 0.4900 0.3694 0.3215 0.055 Uiso 1 1 calc R U . . .
H8B H 0.5025 0.3875 0.4159 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6193(8) 0.3216(6) 0.3724(7) 0.054(3) Uani 1 1 d . . . . .
H9A H 0.6660 0.3267 0.3272 0.065 Uiso 1 1 calc R U . . .
H9B H 0.5870 0.2693 0.3684 0.065 Uiso 1 1 calc R U . . .
C10 C 0.6787(8) 0.3269(5) 0.4507(6) 0.051(2) Uani 1 1 d . . . . .
H10A H 0.6343 0.3121 0.4953 0.062 Uiso 1 1 calc R U . . .
H10B H 0.7350 0.2888 0.4498 0.062 Uiso 1 1 calc R U . . .
C18A C 0.4136(9) 0.6181(8) 0.5038(9) 0.036(3) Uani 0.65 1 d . . P A 1
H18A H 0.3437 0.6188 0.4811 0.044 Uiso 0.65 1 calc R U P A 1
H18B H 0.4129 0.6426 0.5578 0.044 Uiso 0.65 1 calc R U P A 1
C18B C 0.421(2) 0.5834(17) 0.4672(17) 0.039(6) Uiso 0.35 1 d . . P A 2
H18C H 0.3474 0.5905 0.4602 0.047 Uiso 0.35 1 calc R U P A 2
H18D H 0.4437 0.5419 0.4301 0.047 Uiso 0.35 1 calc R U P A 2
C19A C 0.4496(9) 0.5347(8) 0.5113(10) 0.036(3) Uani 0.65 1 d . . P A 1
H19A H 0.4549 0.5125 0.4565 0.043 Uiso 0.65 1 calc R U P A 1
H19B H 0.3977 0.5041 0.5394 0.043 Uiso 0.65 1 calc R U P A 1
C19B C 0.4488(18) 0.5637(16) 0.5517(17) 0.035(5) Uiso 0.35 1 d . . P A 2
H19C H 0.3966 0.5290 0.5741 0.042 Uiso 0.35 1 calc R U P A 2
H19D H 0.4519 0.6121 0.5844 0.042 Uiso 0.35 1 calc R U P A 2
C20A C 0.5498(6) 0.5231(5) 0.5554(5) 0.0385(19) Uani 0.65 1 d . . P A 1
H20A H 0.5459 0.5441 0.6107 0.046 Uiso 0.65 1 calc R U P A 1
H20B H 0.5654 0.4664 0.5590 0.046 Uiso 0.65 1 calc R U P A 1
C20B C 0.5498(6) 0.5231(5) 0.5554(5) 0.0385(19) Uani 0.35 1 d . . P A 2
H20C H 0.5714 0.5173 0.6125 0.046 Uiso 0.35 1 calc R U P A 2
H20D H 0.5417 0.4698 0.5326 0.046 Uiso 0.35 1 calc R U P A 2
C43 C 0.9817(7) 0.6921(5) 0.5930(6) 0.043(2) Uani 1 1 d . . . . .
H43A H 1.0194 0.7190 0.6372 0.051 Uiso 1 1 calc R U . . .
H43B H 1.0313 0.6735 0.5537 0.051 Uiso 1 1 calc R U . . .
C44 C 0.9112(7) 0.7488(5) 0.5528(5) 0.0370(18) Uani 1 1 d . . . . .
H44A H 0.9515 0.7935 0.5332 0.044 Uiso 1 1 calc R U . . .
H44B H 0.8654 0.7694 0.5939 0.044 Uiso 1 1 calc R U . . .
C45 C 0.8481(6) 0.7186(5) 0.4839(5) 0.039(2) Uani 1 1 d . . . . .
H45A H 0.8206 0.7631 0.4520 0.047 Uiso 1 1 calc R U . . .
H45B H 0.8901 0.6864 0.4483 0.047 Uiso 1 1 calc R U . . .
C53 C 1.0602(6) 0.5043(6) 0.5088(6) 0.044(2) Uani 1 1 d . . . . .
H53A H 1.1015 0.5309 0.5511 0.053 Uiso 1 1 calc R U . . .
H53B H 1.0127 0.5433 0.4852 0.053 Uiso 1 1 calc R U . . .
C54 C 1.1294(7) 0.4742(6) 0.4433(7) 0.055(3) Uani 1 1 d . . . . .
H54A H 1.1536 0.5189 0.4110 0.065 Uiso 1 1 calc R U . . .
H54B H 1.0911 0.4385 0.4068 0.065 Uiso 1 1 calc R U . . .
C55 C 1.2201(8) 0.4306(8) 0.4808(8) 0.070(3) Uani 1 1 d . . . . .
H55A H 1.2608 0.4675 0.5141 0.084 Uiso 1 1 calc R U . . .
H55B H 1.1955 0.3886 0.5164 0.084 Uiso 1 1 calc R U . . .
C75 C 0.2601(15) 0.4768(16) 0.9069(16) 0.081(7) Uani 0.65 1 d . . P B 3
H75A H 0.2022 0.4811 0.9431 0.097 Uiso 0.65 1 calc R U P B 3
H75B H 0.2693 0.5281 0.8802 0.097 Uiso 0.65 1 calc R U P B 3
C76 C 0.246(5) 0.474(3) 1.256(3) 0.20(3) Uani 0.5 1 d . . P C 3
H76A H 0.1772 0.4868 1.2360 0.240 Uiso 0.5 1 calc R U P C 3
H76B H 0.2413 0.4326 1.2971 0.240 Uiso 0.5 1 calc R U P C 3
C77 C 0.242(4) 0.523(3) 0.873(4) 0.109(17) Uiso 0.35 1 d . . P D 4
H77A H 0.2775 0.5486 0.8281 0.131 Uiso 0.35 1 calc R U P D 4
H77B H 0.1837 0.4942 0.8491 0.131 Uiso 0.35 1 calc R U P D 4
C78 C 0.2718(16) 0.6008(16) 1.145(2) 0.090(10) Uani 0.5 1 d . . P E 4
H78A H 0.2697 0.5649 1.0985 0.108 Uiso 0.5 1 calc R U P E 4
H78B H 0.3373 0.6287 1.1444 0.108 Uiso 0.5 1 calc R U P E 4
B1 B 0.2538(11) 0.6072(10) 0.6922(13) 0.085(5) Uani 1 1 d . . . . .
Cl1 Cl 0.2368(4) 0.4070(4) 0.8370(4) 0.0908(17) Uani 0.65 1 d . . P B 3
Cl2 Cl 0.3702(6) 0.4520(4) 0.9628(7) 0.110(3) Uani 0.65 1 d . . P B 3
Cl3 Cl 0.3131(8) 0.4406(10) 1.1797(10) 0.181(6) Uani 0.5 1 d . . P C 3
Cl5 Cl 0.3262(17) 0.4539(9) 0.9195(12) 0.126(6) Uani 0.35 1 d . . P D 4
Cl6 Cl 0.1983(7) 0.5934(7) 0.9343(7) 0.087(3) Uani 0.35 1 d . . P D 4
Cl7 Cl 0.1791(8) 0.6681(5) 1.1310(6) 0.112(4) Uani 0.5 1 d . . P E 4
Cl8 Cl 0.2708(6) 0.5458(9) 1.2293(6) 0.134(5) Uani 0.5 1 d . . P E 4
F1 F 0.2198(8) 0.5336(6) 0.6794(8) 0.135(4) Uani 1 1 d . . . . .
F2 F 0.2370(8) 0.6478(8) 0.6257(11) 0.200(8) Uani 1 1 d . . . . .
F3 F 0.1988(8) 0.6359(11) 0.7536(10) 0.216(9) Uani 1 1 d . . . . .
F4 F 0.3546(5) 0.6066(5) 0.7173(7) 0.109(3) Uani 1 1 d . . . . .
O9 O 1.2820(7) 0.3970(7) 0.4214(7) 0.106(4) Uani 1 1 d . . . . .
O16 O 0.1341(18) 0.6439(14) 1.018(4) 0.25(3) Uani 0.5 1 d . . P F 5
O17 O 0.2595(14) 0.6788(15) 1.1614(12) 0.094(8) Uani 0.5 1 d . . P G 5
Cl4 Cl 0.2973(19) 0.5522(16) 1.2969(17) 0.271(11) Uiso 0.5 1 d . . P C 3
C1 C 0.6492(5) 0.6210(5) 0.2916(5) 0.0281(16) Uani 1 1 d . . . . .
C2 C 0.6705(5) 0.6925(4) 0.2542(4) 0.0264(15) Uani 1 1 d . . . . .
H2 H 0.7156 0.7283 0.2802 0.032 Uiso 1 1 calc R U . . .
C3 C 0.6276(6) 0.7121(5) 0.1808(4) 0.0268(15) Uani 1 1 d . . . . .
H3 H 0.6426 0.7616 0.1579 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5621(5) 0.6609(5) 0.1388(4) 0.0279(16) Uani 1 1 d . . . . .
C5 C 0.5413(6) 0.5886(5) 0.1742(4) 0.0311(16) Uani 1 1 d . . . . .
H5 H 0.4984 0.5527 0.1462 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5822(6) 0.5677(4) 0.2502(4) 0.0275(15) Uani 1 1 d . . . . .
C7 C 0.5513(6) 0.4949(5) 0.2826(5) 0.0319(16) Uani 1 1 d . . . . .
H7 H 0.4991 0.4683 0.2534 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5770(6) 0.8072(5) 0.3861(4) 0.0289(16) Uani 1 1 d . . . . .
C12 C 0.6110(6) 0.8762(5) 0.3513(5) 0.0322(17) Uani 1 1 d . . . . .
H12 H 0.6716 0.8999 0.3712 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5571(6) 0.9107(5) 0.2877(5) 0.0298(16) Uani 1 1 d . . . . .
H13 H 0.5808 0.9582 0.2650 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4679(6) 0.8761(5) 0.2564(4) 0.0288(16) Uani 1 1 d . . . . .
C15 C 0.4323(6) 0.8092(5) 0.2924(5) 0.0330(17) Uani 1 1 d . . . . .
H15 H 0.3708 0.7866 0.2729 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4848(6) 0.7733(5) 0.3577(5) 0.0310(17) Uani 1 1 d . . . . .
C17 C 0.4392(7) 0.7077(5) 0.3954(5) 0.039(2) Uani 1 1 d . . . . .
H17 H 0.3723 0.6948 0.3780 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5131(6) 0.6807(5) 0.0599(4) 0.0284(16) Uani 1 1 d . . . . .
C22 C 0.5163(6) 0.6289(5) -0.0040(5) 0.0342(18) Uani 1 1 d . . . . .
H22 H 0.5535 0.5816 0.0015 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4649(6) 0.6459(5) -0.0766(5) 0.0351(18) Uani 1 1 d . . . . .
H23 H 0.4665 0.6095 -0.1198 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4120(6) 0.7154(5) -0.0860(5) 0.0353(18) Uani 1 1 d . . . . .
H24 H 0.3797 0.7272 -0.1362 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4057(6) 0.7689(5) -0.0218(5) 0.0295(16) Uani 1 1 d . . . . .
C26 C 0.4576(6) 0.7498(5) 0.0491(5) 0.0326(17) Uani 1 1 d . . . . .
C27 C 0.4142(5) 0.9111(5) 0.1851(5) 0.0302(16) Uani 1 1 d . . . . .
C28 C 0.3713(5) 0.9842(4) 0.1858(5) 0.0286(16) Uani 1 1 d . . . . .
H28 H 0.3789 1.0161 0.2324 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3165(6) 1.0124(4) 0.1187(5) 0.0328(17) Uani 1 1 d . . . . .
H29 H 0.2852 1.0624 0.1200 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3087(6) 0.9662(5) 0.0502(5) 0.0324(17) Uani 1 1 d . . . . .
H30 H 0.2719 0.9857 0.0047 0.039 Uiso 1 1 calc R U . . .
C31 C 0.3526(6) 0.8927(5) 0.0456(4) 0.0293(16) Uani 1 1 d . . . . .
C32 C 0.4055(6) 0.8665(5) 0.1140(5) 0.0313(17) Uani 1 1 d . . . . .
C33 C 0.3442(6) 0.8438(5) -0.0307(5) 0.0328(18) Uani 1 1 d . . . . .
C34 C 0.3836(9) 0.8909(6) -0.1033(6) 0.056(3) Uani 1 1 d . . . . .
H34A H 0.3765 0.8591 -0.1522 0.083 Uiso 1 1 calc R U . . .
H34B H 0.4549 0.9040 -0.0937 0.083 Uiso 1 1 calc R U . . .
H34C H 0.3442 0.9392 -0.1098 0.083 Uiso 1 1 calc R U . . .
C35 C 0.2325(7) 0.8232(6) -0.0479(6) 0.051(2) Uani 1 1 d . . . . .
H35A H 0.2268 0.7915 -0.0970 0.076 Uiso 1 1 calc R U . . .
H35B H 0.1933 0.8715 -0.0552 0.076 Uiso 1 1 calc R U . . .
H35C H 0.2062 0.7934 -0.0026 0.076 Uiso 1 1 calc R U . . .
C36 C 0.8501(6) 0.4739(4) 0.6988(5) 0.0269(16) Uani 1 1 d . . . . .
C37 C 0.8259(6) 0.4058(4) 0.7406(4) 0.0263(15) Uani 1 1 d . . . . .
H37 H 0.7782 0.3702 0.7177 0.032 Uiso 1 1 calc R U . . .
C38 C 0.8704(6) 0.3892(5) 0.8149(5) 0.0296(17) Uani 1 1 d . . . . .
H38 H 0.8526 0.3425 0.8421 0.036 Uiso 1 1 calc R U . . .
C39 C 0.9412(6) 0.4402(5) 0.8507(5) 0.0302(17) Uani 1 1 d . . . . .
C40 C 0.9661(6) 0.5061(5) 0.8095(5) 0.0315(16) Uani 1 1 d . . . . .
H40 H 1.0151 0.5406 0.8326 0.038 Uiso 1 1 calc R U . . .
C41 C 0.9216(6) 0.5252(5) 0.7334(5) 0.0298(16) Uani 1 1 d . . . . .
C42 C 0.9594(6) 0.5951(5) 0.6941(5) 0.0339(17) Uani 1 1 d . . . . .
H42 H 1.0130 0.6225 0.7207 0.041 Uiso 1 1 calc R U . . .
C46 C 0.9240(6) 0.2878(5) 0.6016(5) 0.0298(16) Uani 1 1 d . . . . .
C47 C 0.9011(6) 0.2119(5) 0.6285(5) 0.0359(18) Uani 1 1 d . . . . .
H47 H 0.8496 0.1822 0.6019 0.043 Uiso 1 1 calc R U . . .
C48 C 0.9543(6) 0.1803(5) 0.6942(5) 0.0354(18) Uani 1 1 d . . . . .
H48 H 0.9384 0.1288 0.7118 0.042 Uiso 1 1 calc R U . . .
C49 C 1.0296(6) 0.2219(5) 0.7348(4) 0.0291(16) Uani 1 1 d . . . . .
C50 C 1.0554(6) 0.2947(5) 0.7053(5) 0.0303(16) Uani 1 1 d . . . . .
H50 H 1.1094 0.3227 0.7308 0.036 Uiso 1 1 calc R U . . .
C51 C 1.0043(6) 0.3286(5) 0.6388(4) 0.0285(16) Uani 1 1 d . . . . .
C52 C 1.0417(6) 0.4017(5) 0.6049(5) 0.0332(17) Uani 1 1 d . . . . .
H52 H 1.1014 0.4231 0.6289 0.040 Uiso 1 1 calc R U . . .
C56 C 0.9904(5) 0.4205(5) 0.9296(4) 0.0300(16) Uani 1 1 d . . . . .
C57 C 0.9925(6) 0.4755(5) 0.9932(5) 0.0349(18) Uani 1 1 d . . . . .
H57 H 0.9608 0.5251 0.9863 0.042 Uiso 1 1 calc R U . . .
C58 C 1.0401(7) 0.4574(5) 1.0645(5) 0.039(2) Uani 1 1 d . . . . .
H58 H 1.0406 0.4943 1.1072 0.047 Uiso 1 1 calc R U . . .
C59 C 1.0877(7) 0.3859(5) 1.0755(5) 0.040(2) Uani 1 1 d . . . . .
H59 H 1.1208 0.3746 1.1255 0.048 Uiso 1 1 calc R U . . .
C60 C 1.0877(6) 0.3298(5) 1.0134(5) 0.0321(17) Uani 1 1 d . . . . .
C61 C 1.0397(6) 0.3493(5) 0.9431(4) 0.0276(15) Uani 1 1 d . . . . .
C62 C 1.0817(5) 0.1886(4) 0.8079(4) 0.0262(15) Uani 1 1 d . . . . .
C63 C 1.1253(6) 0.1148(5) 0.8060(5) 0.0341(18) Uani 1 1 d . . . . .
H63 H 1.1213 0.0844 0.7581 0.041 Uiso 1 1 calc R U . . .
C64 C 1.1745(6) 0.0855(5) 0.8740(5) 0.0339(17) Uani 1 1 d . . . . .
H64 H 1.2036 0.0346 0.8727 0.041 Uiso 1 1 calc R U . . .
C65 C 1.1819(6) 0.1293(5) 0.9439(5) 0.0342(18) Uani 1 1 d . . . . .
H65 H 1.2177 0.1089 0.9895 0.041 Uiso 1 1 calc R U . . .
C66 C 1.1369(6) 0.2036(5) 0.9480(5) 0.0300(17) Uani 1 1 d . . . . .
C67 C 1.0872(6) 0.2303(5) 0.8794(5) 0.0314(17) Uani 1 1 d . . . . .
C68 C 1.1432(7) 0.2525(5) 1.0253(5) 0.0373(19) Uani 1 1 d . . . . .
C69 C 1.2556(7) 0.2666(6) 1.0482(6) 0.046(2) Uani 1 1 d . . . . .
H69A H 1.2605 0.2977 1.0977 0.069 Uiso 1 1 calc R U . . .
H69B H 1.2882 0.2949 1.0046 0.069 Uiso 1 1 calc R U . . .
H69C H 1.2895 0.2161 1.0569 0.069 Uiso 1 1 calc R U . . .
C70 C 1.0911(9) 0.2063(6) 1.0936(6) 0.052(3) Uani 1 1 d . . . . .
H70A H 1.0944 0.2370 1.1434 0.079 Uiso 1 1 calc R U . . .
H70B H 1.1260 0.1562 1.1023 0.079 Uiso 1 1 calc R U . . .
H70C H 1.0204 0.1965 1.0782 0.079 Uiso 1 1 calc R U . . .
C71 C 0.8713(6) 0.4126(6) 0.3193(5) 0.0387(19) Uani 1 1 d . . . . .
C72 C 0.9154(9) 0.3796(8) 0.2429(6) 0.063(3) Uani 1 1 d . . . . .
H72A H 0.8784 0.4007 0.1959 0.094 Uiso 1 1 calc R U . . .
H72B H 0.9096 0.3223 0.2432 0.094 Uiso 1 1 calc R U . . .
H72C H 0.9868 0.3943 0.2403 0.094 Uiso 1 1 calc R U . . .
C73 C 0.6443(6) 0.6766(5) 0.6670(5) 0.0329(17) Uani 1 1 d . . . . .
C74 C 0.6095(10) 0.7062(7) 0.7467(5) 0.065(3) Uani 1 1 d . . . . .
H74A H 0.6492 0.6812 0.7901 0.098 Uiso 1 1 calc R U . . .
H74B H 0.5379 0.6937 0.7525 0.098 Uiso 1 1 calc R U . . .
H74C H 0.6189 0.7631 0.7493 0.098 Uiso 1 1 calc R U . . .
Mn1 Mn 0.70921(9) 0.50068(7) 0.40766(7) 0.0296(3) Uani 1 1 d . . . . .
Mn2 Mn 0.62604(9) 0.67171(7) 0.48352(7) 0.0301(3) Uani 1 1 d . . . . .
Mn3 Mn 0.78919(8) 0.57989(6) 0.57255(7) 0.0287(3) Uani 1 1 d . . . . .
Mn4 Mn 0.86054(9) 0.41880(6) 0.50221(7) 0.0302(3) Uani 1 1 d . . . . .
N1 N 0.5851(5) 0.4605(4) 0.3464(4) 0.0335(15) Uani 1 1 d . . . . .
N2 N 0.4799(5) 0.6640(5) 0.4512(5) 0.0436(18) Uani 1 1 d . . . . .
N3 N 0.9264(5) 0.6230(4) 0.6264(4) 0.0323(15) Uani 1 1 d . . . . .
N4 N 1.0014(5) 0.4395(4) 0.5459(4) 0.0304(14) Uani 1 1 d . . . . .
O1 O 0.6877(4) 0.6047(3) 0.3648(3) 0.0298(12) Uani 1 1 d . . . . .
O2 O 0.7196(4) 0.4043(3) 0.4667(3) 0.0340(12) Uani 1 1 d . . . . .
O3 O 0.6316(4) 0.7743(3) 0.4461(3) 0.0313(12) Uani 1 1 d . . . . .
O4 O 0.6301(4) 0.5637(3) 0.5122(3) 0.0337(12) Uani 1 1 d . . . . .
O5 O 0.4543(5) 0.7955(4) 0.1175(3) 0.0398(14) Uani 1 1 d . . . . .
O6 O 0.8078(4) 0.4840(3) 0.6249(3) 0.0276(11) Uani 1 1 d . . . . .
O7 O 0.7670(4) 0.6725(3) 0.5131(3) 0.0311(12) Uani 1 1 d . . . . .
O8 O 0.8694(4) 0.3164(3) 0.5402(3) 0.0315(12) Uani 1 1 d . . . . .
O10 O 1.0365(5) 0.3012(4) 0.8760(3) 0.0402(14) Uani 1 1 d . . . . .
O11 O 0.8248(4) 0.5242(3) 0.4741(3) 0.0322(12) Uani 1 1 d . . . . .
O12 O 0.7971(4) 0.4589(3) 0.3112(3) 0.0362(13) Uani 1 1 d . . . . .
O13 O 0.9108(4) 0.3902(3) 0.3858(3) 0.0358(13) Uani 1 1 d . . . . .
O14 O 0.5990(4) 0.7041(3) 0.6056(3) 0.0336(12) Uani 1 1 d . . . . .
O15 O 0.7130(4) 0.6245(3) 0.6662(3) 0.0322(12) Uani 1 1 d . . . . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C8 N1 1.479(10) . ?
C8 C9 1.504(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.507(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O2 1.450(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C18A N2 1.478(13) . ?
C18A C19A 1.507(17) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18B C19B 1.48(4) . ?
C18B N2 1.60(3) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19A C20A 1.512(15) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20A O4 1.471(9) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C43 C44 1.491(12) . ?
C43 N3 1.503(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.492(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O7 1.426(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C53 N4 1.496(11) . ?
C53 C54 1.531(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.531(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 O9 1.420(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C75 Cl1 1.69(3) . ?
C75 Cl2 1.76(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 Cl4 1.64(4) . ?
C76 Cl3 1.66(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 Cl6 1.69(6) . ?
C77 Cl5 1.79(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 Cl8 1.68(3) . ?
C78 Cl7 1.69(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
B1 F2 1.32(2) . ?
B1 F1 1.35(2) . ?
B1 F3 1.36(2) . ?
B1 F4 1.387(18) . ?
C1 O1 1.336(9) . ?
C1 C2 1.402(11) . ?
C1 C6 1.433(11) . ?
C2 C3 1.373(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(11) . ?
C4 C21 1.486(10) . ?
C5 C6 1.408(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.418(11) . ?
C7 N1 1.282(10) . ?
C7 H7 0.9500 . ?
C11 O3 1.339(9) . ?
C11 C12 1.392(11) . ?
C11 C16 1.421(11) . ?
C12 C13 1.392(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.409(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(11) . ?
C14 C27 1.490(10) . ?
C15 C16 1.412(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.426(12) . ?
C17 N2 1.297(10) . ?
C17 H17 0.9500 . ?
C21 C22 1.382(11) . ?
C21 C26 1.399(11) . ?
C22 C23 1.401(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.408(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(11) . ?
C25 C33 1.521(11) . ?
C26 O5 1.381(10) . ?
C27 C28 1.371(11) . ?
C27 C32 1.408(11) . ?
C28 C29 1.401(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(10) . ?
C31 C33 1.519(11) . ?
C32 O5 1.374(10) . ?
C33 C35 1.541(13) . ?
C33 C34 1.551(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O6 1.348(9) . ?
C36 C37 1.396(10) . ?
C36 C41 1.403(11) . ?
C37 C38 1.383(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.400(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.361(11) . ?
C39 C56 1.486(11) . ?
C40 C41 1.419(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.455(11) . ?
C42 N3 1.287(10) . ?
C42 H42 0.9500 . ?
C46 O8 1.328(9) . ?
C46 C51 1.402(11) . ?
C46 C47 1.406(12) . ?
C47 C48 1.394(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(11) . ?
C49 C62 1.494(10) . ?
C50 C51 1.406(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.459(11) . ?
C52 N4 1.278(10) . ?
C52 H52 0.9500 . ?
C56 C61 1.395(11) . ?
C56 C57 1.414(12) . ?
C57 C58 1.363(12) . ?
C57 H57 0.9500 . ?
C58 C59 1.382(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.407(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.357(11) . ?
C60 C68 1.520(12) . ?
C61 O10 1.384(9) . ?
C62 C67 1.385(11) . ?
C62 C63 1.387(11) . ?
C63 C64 1.383(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.404(12) . ?
C65 H65 0.9500 . ?
C66 C67 1.379(11) . ?
C66 C68 1.533(12) . ?
C67 O10 1.384(10) . ?
C68 C69 1.547(13) . ?
C68 C70 1.558(12) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 O12 1.266(10) . ?
C71 O13 1.270(10) . ?
C71 C72 1.520(13) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 O14 1.261(9) . ?
C73 O15 1.272(10) . ?
C73 C74 1.501(12) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
Mn1 O11 1.906(6) . ?
Mn1 O2 1.918(5) . ?
Mn1 O1 1.931(5) . ?
Mn1 N1 2.031(7) . ?
Mn1 O12 2.129(6) . ?
Mn1 O4 2.317(6) . ?
Mn1 Mn4 2.8770(16) . ?
Mn1 Mn3 3.2109(17) . ?
Mn1 Mn2 3.3755(17) . ?
Mn2 O3 1.861(5) . ?
Mn2 O4 1.905(5) . ?
Mn2 O7 1.918(5) . ?
Mn2 N2 2.000(8) . ?
Mn2 O14 2.142(5) . ?
Mn2 O1 2.439(5) . ?
Mn2 Mn3 3.0248(16) . ?
Mn2 Mn4 5.3220(15) . ?
Mn3 O6 1.867(5) . ?
Mn3 O7 1.883(5) . ?
Mn3 O11 1.960(6) . ?
Mn3 O15 2.026(6) . ?
Mn3 N3 2.135(7) . ?
Mn3 O4 2.326(6) . ?
Mn3 Mn4 3.1425(16) . ?
Mn4 O8 1.860(5) . ?
Mn4 O11 1.916(5) . ?
Mn4 O2 1.959(6) . ?
Mn4 N4 2.016(7) . ?
Mn4 O13 2.120(6) . ?
Mn4 O6 2.440(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C8 C9 110.5(7) . . ?
N1 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 112.3(9) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
O2 C10 C9 113.5(7) . . ?
O2 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
O2 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N2 C18A C19A 110.9(10) . . ?
N2 C18A H18A 109.5 . . ?
C19A C18A H18A 109.5 . . ?
N2 C18A H18B 109.5 . . ?
C19A C18A H18B 109.5 . . ?
H18A C18A H18B 108.0 . . ?
C19B C18B N2 104(2) . . ?
C19B C18B H18C 110.9 . . ?
N2 C18B H18C 110.9 . . ?
C19B C18B H18D 110.9 . . ?
N2 C18B H18D 110.9 . . ?
H18C C18B H18D 108.9 . . ?
C18A C19A C20A 115.9(11) . . ?
C18A C19A H19A 108.3 . . ?
C20A C19A H19A 108.3 . . ?
C18A C19A H19B 108.3 . . ?
C20A C19A H19B 108.3 . . ?
H19A C19A H19B 107.4 . . ?
C18B C19B H19C 109.7 . . ?
C18B C19B H19D 109.7 . . ?
H19C C19B H19D 108.2 . . ?
O4 C20A C19A 109.8(7) . . ?
O4 C20A H20A 109.7 . . ?
C19A C20A H20A 109.7 . . ?
O4 C20A H20B 109.7 . . ?
C19A C20A H20B 109.7 . . ?
H20A C20A H20B 108.2 . . ?
C44 C43 N3 111.7(7) . . ?
C44 C43 H43A 109.3 . . ?
N3 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
N3 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 116.9(7) . . ?
C43 C44 H44A 108.1 . . ?
C45 C44 H44A 108.1 . . ?
C43 C44 H44B 108.1 . . ?
C45 C44 H44B 108.1 . . ?
H44A C44 H44B 107.3 . . ?
O7 C45 C44 110.0(7) . . ?
O7 C45 H45A 109.7 . . ?
C44 C45 H45A 109.7 . . ?
O7 C45 H45B 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
N4 C53 C54 111.9(8) . . ?
N4 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
N4 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 C55 110.6(9) . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
O9 C55 C54 112.0(11) . . ?
O9 C55 H55A 109.2 . . ?
C54 C55 H55A 109.2 . . ?
O9 C55 H55B 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
Cl1 C75 Cl2 109.1(14) . . ?
Cl1 C75 H75A 109.9 . . ?
Cl2 C75 H75A 109.9 . . ?
Cl1 C75 H75B 109.9 . . ?
Cl2 C75 H75B 109.9 . . ?
H75A C75 H75B 108.3 . . ?
Cl4 C76 Cl3 112(3) . . ?
Cl4 C76 H76A 109.2 . . ?
Cl3 C76 H76A 109.2 . . ?
Cl4 C76 H76B 109.2 . . ?
Cl3 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
Cl6 C77 Cl5 115(4) . . ?
Cl6 C77 H77A 108.5 . . ?
Cl5 C77 H77A 108.5 . . ?
Cl6 C77 H77B 108.5 . . ?
Cl5 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
Cl8 C78 Cl7 118.2(15) . . ?
Cl8 C78 H78A 107.7 . . ?
Cl7 C78 H78A 107.7 . . ?
Cl8 C78 H78B 107.7 . . ?
Cl7 C78 H78B 107.7 . . ?
H78A C78 H78B 107.1 . . ?
F2 B1 F1 107.9(18) . . ?
F2 B1 F3 110.9(16) . . ?
F1 B1 F3 105.7(14) . . ?
F2 B1 F4 113.3(13) . . ?
F1 B1 F4 110.8(13) . . ?
F3 B1 F4 107.9(17) . . ?
O1 C1 C2 120.5(7) . . ?
O1 C1 C6 121.4(7) . . ?
C2 C1 C6 118.0(7) . . ?
C3 C2 C1 121.4(7) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.8(7) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 117.7(7) . . ?
C5 C4 C21 119.1(7) . . ?
C3 C4 C21 123.2(7) . . ?
C4 C5 C6 121.8(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 117.0(7) . . ?
C5 C6 C1 119.2(7) . . ?
C7 C6 C1 123.7(7) . . ?
N1 C7 C6 128.1(7) . . ?
N1 C7 H7 116.0 . . ?
C6 C7 H7 116.0 . . ?
O3 C11 C12 119.3(7) . . ?
O3 C11 C16 121.4(7) . . ?
C12 C11 C16 119.4(7) . . ?
C11 C12 C13 120.6(8) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 120.8(7) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 118.7(7) . . ?
C15 C14 C27 121.1(7) . . ?
C13 C14 C27 120.2(7) . . ?
C14 C15 C16 121.7(8) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 118.8(7) . . ?
C15 C16 C17 118.2(8) . . ?
C11 C16 C17 122.9(7) . . ?
N2 C17 C16 126.4(8) . . ?
N2 C17 H17 116.8 . . ?
C16 C17 H17 116.8 . . ?
C22 C21 C26 117.8(7) . . ?
C22 C21 C4 120.7(7) . . ?
C26 C21 C4 121.4(7) . . ?
C21 C22 C23 120.4(7) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.4(8) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.7(8) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 116.9(7) . . ?
C26 C25 C33 122.2(7) . . ?
C24 C25 C33 120.9(7) . . ?
O5 C26 C25 122.7(7) . . ?
O5 C26 C21 113.4(7) . . ?
C25 C26 C21 123.7(8) . . ?
C28 C27 C32 118.3(7) . . ?
C28 C27 C14 123.2(7) . . ?
C32 C27 C14 118.5(7) . . ?
C27 C28 C29 120.8(7) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 119.0(7) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C31 C30 C29 122.6(7) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 C31 C32 116.6(8) . . ?
C30 C31 C33 121.5(7) . . ?
C32 C31 C33 121.9(7) . . ?
O5 C32 C31 123.0(7) . . ?
O5 C32 C27 114.4(7) . . ?
C31 C32 C27 122.6(7) . . ?
C31 C33 C25 110.7(6) . . ?
C31 C33 C35 109.3(7) . . ?
C25 C33 C35 109.6(7) . . ?
C31 C33 C34 110.2(7) . . ?
C25 C33 C34 108.7(7) . . ?
C35 C33 C34 108.3(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C36 C37 117.7(7) . . ?
O6 C36 C41 123.7(6) . . ?
C37 C36 C41 118.5(7) . . ?
C38 C37 C36 121.1(7) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 121.2(7) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 117.8(7) . . ?
C40 C39 C56 121.6(7) . . ?
C38 C39 C56 120.5(7) . . ?
C39 C40 C41 122.6(8) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
C36 C41 C40 118.8(7) . . ?
C36 C41 C42 124.3(7) . . ?
C40 C41 C42 116.7(7) . . ?
N3 C42 C41 125.6(8) . . ?
N3 C42 H42 117.2 . . ?
C41 C42 H42 117.2 . . ?
O8 C46 C51 123.1(7) . . ?
O8 C46 C47 117.8(7) . . ?
C51 C46 C47 119.0(7) . . ?
C48 C47 C46 119.9(8) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 C47 121.7(8) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C50 C49 C48 118.1(7) . . ?
C50 C49 C62 121.1(7) . . ?
C48 C49 C62 120.8(7) . . ?
C49 C50 C51 122.0(7) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C46 C51 C50 119.1(7) . . ?
C46 C51 C52 121.1(7) . . ?
C50 C51 C52 119.6(7) . . ?
N4 C52 C51 126.0(8) . . ?
N4 C52 H52 117.0 . . ?
C51 C52 H52 117.0 . . ?
C61 C56 C57 117.2(7) . . ?
C61 C56 C39 122.1(7) . . ?
C57 C56 C39 120.6(7) . . ?
C58 C57 C56 119.9(8) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.9(8) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C58 C59 C60 120.8(8) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C61 C60 C59 117.1(8) . . ?
C61 C60 C68 122.6(8) . . ?
C59 C60 C68 120.3(7) . . ?
C60 C61 O10 123.5(7) . . ?
C60 C61 C56 124.0(7) . . ?
O10 C61 C56 112.5(6) . . ?
C67 C62 C63 118.3(7) . . ?
C67 C62 C49 121.1(7) . . ?
C63 C62 C49 120.7(7) . . ?
C64 C63 C62 119.8(8) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 120.8(8) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C66 120.5(8) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C67 C66 C65 116.9(8) . . ?
C67 C66 C68 121.8(7) . . ?
C65 C66 C68 121.2(7) . . ?
C66 C67 O10 122.9(7) . . ?
C66 C67 C62 123.5(8) . . ?
O10 C67 C62 113.5(7) . . ?
C60 C68 C66 110.4(7) . . ?
C60 C68 C69 110.9(8) . . ?
C66 C68 C69 108.8(7) . . ?
C60 C68 C70 108.2(7) . . ?
C66 C68 C70 108.6(8) . . ?
C69 C68 C70 109.9(8) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O12 C71 O13 125.7(8) . . ?
O12 C71 C72 117.2(8) . . ?
O13 C71 C72 117.1(8) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O14 C73 O15 125.3(7) . . ?
O14 C73 C74 116.0(8) . . ?
O15 C73 C74 118.7(7) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O11 Mn1 O2 80.7(2) . . ?
O11 Mn1 O1 97.4(2) . . ?
O2 Mn1 O1 170.0(2) . . ?
O11 Mn1 N1 171.5(3) . . ?
O2 Mn1 N1 90.8(3) . . ?
O1 Mn1 N1 90.9(3) . . ?
O11 Mn1 O12 93.5(2) . . ?
O2 Mn1 O12 93.7(2) . . ?
O1 Mn1 O12 96.2(2) . . ?
N1 Mn1 O12 87.7(3) . . ?
O11 Mn1 O4 80.8(2) . . ?
O2 Mn1 O4 92.4(2) . . ?
O1 Mn1 O4 77.6(2) . . ?
N1 Mn1 O4 99.0(2) . . ?
O12 Mn1 O4 170.8(2) . . ?
O11 Mn1 Mn4 41.29(16) . . ?
O2 Mn1 Mn4 42.64(17) . . ?
O1 Mn1 Mn4 137.91(17) . . ?
N1 Mn1 Mn4 130.8(2) . . ?
O12 Mn1 Mn4 82.08(16) . . ?
O4 Mn1 Mn4 97.92(14) . . ?
O11 Mn1 Mn3 34.40(17) . . ?
O2 Mn1 Mn3 84.64(18) . . ?
O1 Mn1 Mn3 88.28(17) . . ?
N1 Mn1 Mn3 144.6(2) . . ?
O12 Mn1 Mn3 127.54(17) . . ?
O4 Mn1 Mn3 46.37(14) . . ?
Mn4 Mn1 Mn3 61.87(4) . . ?
O11 Mn1 Mn2 82.32(16) . . ?
O2 Mn1 Mn2 124.76(18) . . ?
O1 Mn1 Mn2 45.28(16) . . ?
N1 Mn1 Mn2 102.2(2) . . ?
O12 Mn1 Mn2 139.56(16) . . ?
O4 Mn1 Mn2 32.90(13) . . ?
Mn4 Mn1 Mn2 116.45(5) . . ?
Mn3 Mn1 Mn2 54.61(3) . . ?
O3 Mn2 O4 173.6(2) . . ?
O3 Mn2 O7 91.8(2) . . ?
O4 Mn2 O7 85.5(2) . . ?
O3 Mn2 N2 91.1(3) . . ?
O4 Mn2 N2 91.4(3) . . ?
O7 Mn2 N2 176.5(3) . . ?
O3 Mn2 O14 94.7(2) . . ?
O4 Mn2 O14 91.0(2) . . ?
O7 Mn2 O14 86.6(2) . . ?
N2 Mn2 O14 95.0(3) . . ?
O3 Mn2 O1 98.8(2) . . ?
O4 Mn2 O1 75.0(2) . . ?
O7 Mn2 O1 82.3(2) . . ?
N2 Mn2 O1 95.4(3) . . ?
O14 Mn2 O1 162.7(2) . . ?
O3 Mn2 Mn3 128.10(18) . . ?
O4 Mn2 Mn3 50.26(17) . . ?
O7 Mn2 Mn3 36.88(16) . . ?
N2 Mn2 Mn3 140.5(2) . . ?
O14 Mn2 Mn3 78.77(15) . . ?
O1 Mn2 Mn3 84.44(13) . . ?
O3 Mn2 Mn1 132.29(17) . . ?
O4 Mn2 Mn1 41.34(17) . . ?
O7 Mn2 Mn1 77.11(17) . . ?
N2 Mn2 Mn1 99.5(3) . . ?
O14 Mn2 Mn1 129.89(16) . . ?
O1 Mn2 Mn1 34.24(13) . . ?
Mn3 Mn2 Mn1 59.92(4) . . ?
O3 Mn2 Mn4 139.00(18) . . ?
O4 Mn2 Mn4 35.67(16) . . ?
O7 Mn2 Mn4 55.12(17) . . ?
N2 Mn2 Mn4 121.4(2) . . ?
O14 Mn2 Mn4 105.41(15) . . ?
O1 Mn2 Mn4 57.32(13) . . ?
Mn3 Mn2 Mn4 31.00(3) . . ?
Mn1 Mn2 Mn4 28.95(3) . . ?
O6 Mn3 O7 175.8(2) . . ?
O6 Mn3 O11 86.1(2) . . ?
O7 Mn3 O11 90.3(2) . . ?
O6 Mn3 O15 92.0(2) . . ?
O7 Mn3 O15 90.8(2) . . ?
O11 Mn3 O15 163.6(2) . . ?
O6 Mn3 N3 90.3(2) . . ?
O7 Mn3 N3 92.9(2) . . ?
O11 Mn3 N3 107.3(3) . . ?
O15 Mn3 N3 89.0(2) . . ?
O6 Mn3 O4 101.8(2) . . ?
O7 Mn3 O4 75.3(2) . . ?
O11 Mn3 O4 79.5(2) . . ?
O15 Mn3 O4 85.0(2) . . ?
N3 Mn3 O4 166.7(2) . . ?
O6 Mn3 Mn2 140.02(17) . . ?
O7 Mn3 Mn2 37.68(16) . . ?
O11 Mn3 Mn2 91.53(16) . . ?
O15 Mn3 Mn2 79.48(15) . . ?
N3 Mn3 Mn2 128.03(18) . . ?
O4 Mn3 Mn2 39.03(14) . . ?
O6 Mn3 Mn4 50.86(16) . . ?
O7 Mn3 Mn4 125.69(17) . . ?
O11 Mn3 Mn4 35.35(15) . . ?
O15 Mn3 Mn4 140.86(16) . . ?
N3 Mn3 Mn4 101.33(19) . . ?
O4 Mn3 Mn4 90.76(14) . . ?
Mn2 Mn3 Mn4 119.28(5) . . ?
O6 Mn3 Mn1 93.74(17) . . ?
O7 Mn3 Mn1 82.05(17) . . ?
O11 Mn3 Mn1 33.33(16) . . ?
O15 Mn3 Mn1 130.88(16) . . ?
N3 Mn3 Mn1 139.58(19) . . ?
O4 Mn3 Mn1 46.13(14) . . ?
Mn2 Mn3 Mn1 65.47(4) . . ?
Mn4 Mn3 Mn1 53.84(4) . . ?
O8 Mn4 O11 168.0(2) . . ?
O8 Mn4 O2 92.0(2) . . ?
O11 Mn4 O2 79.4(2) . . ?
O8 Mn4 N4 89.5(2) . . ?
O11 Mn4 N4 98.3(3) . . ?
O2 Mn4 N4 175.3(3) . . ?
O8 Mn4 O13 94.3(2) . . ?
O11 Mn4 O13 94.3(2) . . ?
O2 Mn4 O13 90.9(2) . . ?
N4 Mn4 O13 93.4(2) . . ?
O8 Mn4 O6 99.3(2) . . ?
O11 Mn4 O6 72.6(2) . . ?
O2 Mn4 O6 91.0(2) . . ?
N4 Mn4 O6 84.3(2) . . ?
O13 Mn4 O6 166.2(2) . . ?
O8 Mn4 Mn1 132.74(17) . . ?
O11 Mn4 Mn1 41.05(17) . . ?
O2 Mn4 Mn1 41.54(16) . . ?
N4 Mn4 Mn1 137.50(19) . . ?
O13 Mn4 Mn1 81.04(15) . . ?
O6 Mn4 Mn1 91.41(12) . . ?
O8 Mn4 Mn3 135.42(18) . . ?
O11 Mn4 Mn3 36.31(17) . . ?
O2 Mn4 Mn3 85.93(17) . . ?
N4 Mn4 Mn3 89.85(19) . . ?
O13 Mn4 Mn3 130.23(16) . . ?
O6 Mn4 Mn3 36.40(12) . . ?
Mn1 Mn4 Mn3 64.30(4) . . ?
O8 Mn4 Mn2 144.40(17) . . ?
O11 Mn4 Mn2 23.60(17) . . ?
O2 Mn4 Mn2 62.25(16) . . ?
N4 Mn4 Mn2 114.37(19) . . ?
O13 Mn4 Mn2 109.29(15) . . ?
O6 Mn4 Mn2 59.99(12) . . ?
Mn1 Mn4 Mn2 34.60(3) . . ?
Mn3 Mn4 Mn2 29.72(3) . . ?
C7 N1 C8 116.1(7) . . ?
C7 N1 Mn1 121.4(6) . . ?
C8 N1 Mn1 121.8(5) . . ?
C17 N2 C18A 119.0(8) . . ?
C17 N2 C18B 114.7(12) . . ?
C17 N2 Mn2 122.4(6) . . ?
C18A N2 Mn2 117.5(7) . . ?
C18B N2 Mn2 118.7(11) . . ?
C42 N3 C43 117.1(7) . . ?
C42 N3 Mn3 120.3(5) . . ?
C43 N3 Mn3 122.2(5) . . ?
C52 N4 C53 118.6(7) . . ?
C52 N4 Mn4 123.5(5) . . ?
C53 N4 Mn4 117.9(5) . . ?
C1 O1 Mn1 125.2(5) . . ?
C1 O1 Mn2 120.8(5) . . ?
Mn1 O1 Mn2 100.5(2) . . ?
C10 O2 Mn1 131.8(5) . . ?
C10 O2 Mn4 121.3(5) . . ?
Mn1 O2 Mn4 95.8(2) . . ?
C11 O3 Mn2 128.1(5) . . ?
C20A O4 Mn2 124.2(5) . . ?
C20A O4 Mn1 119.6(5) . . ?
Mn2 O4 Mn1 105.8(2) . . ?
C20A O4 Mn3 120.3(4) . . ?
Mn2 O4 Mn3 90.7(2) . . ?
Mn1 O4 Mn3 87.51(18) . . ?
C32 O5 C26 119.2(6) . . ?
C36 O6 Mn3 125.7(5) . . ?
C36 O6 Mn4 125.6(4) . . ?
Mn3 O6 Mn4 92.7(2) . . ?
C45 O7 Mn3 122.2(5) . . ?
C45 O7 Mn2 130.8(5) . . ?
Mn3 O7 Mn2 105.4(3) . . ?
C46 O8 Mn4 129.4(5) . . ?
C67 O10 C61 118.8(6) . . ?
Mn1 O11 Mn4 97.7(2) . . ?
Mn1 O11 Mn3 112.3(3) . . ?
Mn4 O11 Mn3 108.3(3) . . ?
C71 O12 Mn1 124.5(5) . . ?
C71 O13 Mn4 126.4(5) . . ?
C73 O14 Mn2 125.6(5) . . ?
C73 O15 Mn3 129.9(5) . . ?

_refine_diff_density_max         0.963
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.093

_shelxl_version_number           2013-4

#==============================================================================

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nishi140908e
_database_code_depnum_ccdc_archive 'CCDC 1941933'
loop_
_audit_author_name
_audit_author_address
'Masakazu Hirotsu'
;Kanagawa University
Japan
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;

#==============================================================================

_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H64 Mn2 N4 O10, 2.6(C7 H8), 4.7(H2 O)'
_chemical_formula_sum            'C104.20 H94.20 Mn2 N4 O14.70'
_chemical_formula_weight         1747.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   27.3689(9)
_cell_length_b                   27.3689(9)
_cell_length_c                   12.0350(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9014.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    133
_cell_measurement_reflns_used    15979
_cell_measurement_theta_min      3.0689
_cell_measurement_theta_max      27.4468

#==============================================================================

# EXPERIMENTAL DATA

_exptl_crystal_description       Prism
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             3660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.348
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9230
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            97041
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.173
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10238
_reflns_number_gt                9470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

#==============================================================================

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

#==============================================================================

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1072P)²+10.6532P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10238
_refine_ls_number_parameters     590
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.2002
_refine_ls_wR_factor_gt          0.1954
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.50314(9) 0.08329(10) 0.2750(2) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.45550(10) 0.10144(10) 0.2916(2) 0.0292(6) Uani 1 1 d . . . . .
H2 H 0.4464 0.1138 0.3624 0.035 Uiso 1 1 calc R U . . .
C3 C 0.42185(9) 0.10149(10) 0.2059(2) 0.0285(5) Uani 1 1 d . . . . .
H3 H 0.3902 0.1145 0.2191 0.034 Uiso 1 1 calc R U . . .
C4 C 0.43299(9) 0.08291(9) 0.0996(2) 0.0257(5) Uani 1 1 d . . . . .
C5 C 0.47928(9) 0.06309(9) 0.0846(2) 0.0244(5) Uani 1 1 d . . . . .
H5 H 0.4873 0.0489 0.0149 0.029 Uiso 1 1 calc R U . . .
C6 C 0.51456(9) 0.06349(9) 0.1697(2) 0.0237(5) Uani 1 1 d . . . . .
C7 C 0.56144(9) 0.04170(9) 0.1466(2) 0.0246(5) Uani 1 1 d . . . . .
H7 H 0.5645 0.0234 0.0799 0.030 Uiso 1 1 calc R U . . .
C8 C 0.69597(9) 0.08892(10) 0.2450(2) 0.0251(5) Uani 1 1 d . . . . .
C9 C 0.73240(10) 0.12429(10) 0.2318(2) 0.0306(6) Uani 1 1 d . . . . .
H9 H 0.7408 0.1453 0.2917 0.037 Uiso 1 1 calc R U . . .
C10 C 0.75635(11) 0.12850(11) 0.1300(3) 0.0365(6) Uani 1 1 d . . . . .
H10 H 0.7814 0.1523 0.1214 0.044 Uiso 1 1 calc R U . . .
C11 C 0.74434(12) 0.09872(12) 0.0416(3) 0.0402(7) Uani 1 1 d . . . . .
H11 H 0.7606 0.1023 -0.0277 0.048 Uiso 1 1 calc R U . . .
C12 C 0.70803(11) 0.06321(11) 0.0546(2) 0.0339(6) Uani 1 1 d . . . . .
H12 H 0.6997 0.0426 -0.0060 0.041 Uiso 1 1 calc R U . . .
C13 C 0.68411(9) 0.05788(10) 0.1559(2) 0.0263(5) Uani 1 1 d . . . . .
C14 C 0.64519(10) 0.02021(10) 0.1751(2) 0.0284(5) Uani 1 1 d . . . . .
H14A H 0.6396 0.0013 0.1062 0.034 Uiso 1 1 calc R U . . .
H14B H 0.6557 -0.0027 0.2341 0.034 Uiso 1 1 calc R U . . .
C15 C 0.36915(9) -0.01677(10) 0.4805(2) 0.0264(5) Uani 1 1 d . . . . .
C16 C 0.35894(10) 0.03213(10) 0.4506(2) 0.0314(6) Uani 1 1 d . . . . .
H16 H 0.3716 0.0581 0.4943 0.038 Uiso 1 1 calc R U . . .
C17 C 0.33064(11) 0.04247(10) 0.3584(2) 0.0312(6) Uani 1 1 d . . . . .
H17 H 0.3246 0.0756 0.3393 0.037 Uiso 1 1 calc R U . . .
C18 C 0.31060(9) 0.00508(10) 0.2920(2) 0.0263(5) Uani 1 1 d . . . . .
C19 C 0.32258(9) -0.04268(10) 0.3177(2) 0.0259(5) Uani 1 1 d . . . . .
H19 H 0.3106 -0.0683 0.2719 0.031 Uiso 1 1 calc R U . . .
C20 C 0.35211(9) -0.05454(9) 0.4098(2) 0.0248(5) Uani 1 1 d . . . . .
C21 C 0.36868(9) -0.10402(10) 0.4232(2) 0.0253(5) Uani 1 1 d . . . . .
H21 H 0.3629 -0.1259 0.3634 0.030 Uiso 1 1 calc R U . . .
C22 C 0.37470(9) -0.18220(9) 0.7045(2) 0.0271(5) Uani 1 1 d . . . . .
C23 C 0.34652(11) -0.20666(11) 0.7838(3) 0.0348(6) Uani 1 1 d . . . . .
H23 H 0.3445 -0.1945 0.8576 0.042 Uiso 1 1 calc R U . . .
C24 C 0.32148(12) -0.24882(12) 0.7544(3) 0.0420(7) Uani 1 1 d . . . . .
H24 H 0.3025 -0.2654 0.8087 0.050 Uiso 1 1 calc R U . . .
C25 C 0.32371(13) -0.26712(12) 0.6477(3) 0.0437(8) Uani 1 1 d . . . . .
H25 H 0.3062 -0.2959 0.6285 0.052 Uiso 1 1 calc R U . . .
C26 C 0.35186(12) -0.24302(10) 0.5683(3) 0.0364(6) Uani 1 1 d . . . . .
H26 H 0.3537 -0.2556 0.4948 0.044 Uiso 1 1 calc R U . . .
C27 C 0.37737(10) -0.20064(10) 0.5956(2) 0.0295(6) Uani 1 1 d . . . . .
C28 C 0.40745(10) -0.17240(10) 0.5124(2) 0.0300(6) Uani 1 1 d . . . . .
H28A H 0.4424 -0.1736 0.5337 0.036 Uiso 1 1 calc R U . . .
H28B H 0.4040 -0.1873 0.4379 0.036 Uiso 1 1 calc R U . . .
C29 C 0.39879(9) 0.08753(9) 0.0037(2) 0.0256(5) Uani 1 1 d . . . . .
C30 C 0.41743(10) 0.09502(10) -0.1031(2) 0.0289(5) Uani 1 1 d . . . . .
H30 H 0.4519 0.0954 -0.1133 0.035 Uiso 1 1 calc R U . . .
C31 C 0.38769(11) 0.10188(11) -0.1942(2) 0.0328(6) Uani 1 1 d . . . . .
H31 H 0.4016 0.1061 -0.2659 0.039 Uiso 1 1 calc R U . . .
C32 C 0.33707(11) 0.10259(11) -0.1807(3) 0.0346(6) Uani 1 1 d . . . . .
H32 H 0.3166 0.1081 -0.2432 0.042 Uiso 1 1 calc R U . . .
C33 C 0.31630(10) 0.09533(11) -0.0764(2) 0.0321(6) Uani 1 1 d . . . . .
C34 C 0.34747(9) 0.08610(10) 0.0135(2) 0.0272(5) Uani 1 1 d . . . . .
C35 C 0.27523(9) 0.01545(10) 0.2011(2) 0.0258(5) Uani 1 1 d . . . . .
C36 C 0.23120(10) -0.01061(10) 0.1981(2) 0.0292(5) Uani 1 1 d . . . . .
H36 H 0.2243 -0.0337 0.2548 0.035 Uiso 1 1 calc R U . . .
C37 C 0.19734(9) -0.00326(11) 0.1136(3) 0.0311(6) Uani 1 1 d . . . . .
H37 H 0.1680 -0.0217 0.1122 0.037 Uiso 1 1 calc R U . . .
C38 C 0.20649(10) 0.03106(11) 0.0314(3) 0.0331(6) Uani 1 1 d . . . . .
H38 H 0.1830 0.0362 -0.0255 0.040 Uiso 1 1 calc R U . . .
C39 C 0.24949(10) 0.05802(11) 0.0312(2) 0.0321(6) Uani 1 1 d . . . . .
C40 C 0.28333(9) 0.04947(10) 0.1162(2) 0.0271(5) Uani 1 1 d . . . . .
C41 C 0.26138(11) 0.09729(14) -0.0549(3) 0.0444(8) Uani 1 1 d . . . . .
C42 C 0.24887(15) 0.14752(15) -0.0042(5) 0.0722(15) Uani 1 1 d . . . . .
H42A H 0.2137 0.1493 0.0102 0.108 Uiso 1 1 calc R U . . .
H42B H 0.2582 0.1734 -0.0562 0.108 Uiso 1 1 calc R U . . .
H42C H 0.2668 0.1517 0.0657 0.108 Uiso 1 1 calc R U . . .
C43 C 0.23215(14) 0.0899(2) -0.1613(4) 0.0827(19) Uani 1 1 d . . . . .
H43A H 0.1972 0.0916 -0.1445 0.124 Uiso 1 1 calc R U . . .
H43B H 0.2399 0.0579 -0.1932 0.124 Uiso 1 1 calc R U . . .
H43C H 0.2406 0.1156 -0.2148 0.124 Uiso 1 1 calc R U . . .
C44 C 0.47376(12) -0.07273(12) 0.2891(3) 0.0408(7) Uani 1 1 d . . . . .
C45 C 0.44237(13) -0.04607(13) 0.2232(3) 0.0464(8) Uani 1 1 d . . . . .
H45 H 0.4389 -0.0120 0.2356 0.056 Uiso 1 1 calc R U . . .
C46 C 0.41578(15) -0.06816(19) 0.1392(3) 0.0599(11) Uani 1 1 d . . . . .
H46 H 0.3941 -0.0493 0.0950 0.072 Uiso 1 1 calc R U . . .
C47 C 0.42084(17) -0.1177(2) 0.1194(4) 0.0686(14) Uani 1 1 d . . . . .
H47 H 0.4030 -0.1328 0.0610 0.082 Uiso 1 1 calc R U . . .
C48 C 0.45195(16) -0.14520(15) 0.1852(4) 0.0605(12) Uani 1 1 d . . . . .
H48 H 0.4553 -0.1793 0.1725 0.073 Uiso 1 1 calc R U . . .
C49 C 0.47797(13) -0.12306(13) 0.2690(3) 0.0484(8) Uani 1 1 d . . . . .
H49 H 0.4991 -0.1422 0.3140 0.058 Uiso 1 1 calc R U . . .
C50 C 0.50213(16) -0.04857(17) 0.3816(3) 0.0602(11) Uani 1 1 d . . . . .
H50A H 0.5224 -0.0730 0.4192 0.090 Uiso 1 1 calc R U . . .
H50B H 0.4793 -0.0341 0.4351 0.090 Uiso 1 1 calc R U . . .
H50C H 0.5230 -0.0229 0.3506 0.090 Uiso 1 1 calc R U . . .
C51 C 0.4003(6) 0.2032(6) 0.4694(12) 0.069(4) Uiso 0.3 1 d D . P A 1
C52 C 0.3630(5) 0.1821(6) 0.5343(14) 0.073(4) Uiso 0.3 1 d D . P A 1
H52 H 0.3721 0.1732 0.6077 0.088 Uiso 0.3 1 calc R U P A 1
C53 C 0.3165(7) 0.1729(8) 0.5074(19) 0.101(6) Uiso 0.3 1 d D . P A 1
H53 H 0.2948 0.1633 0.5650 0.121 Uiso 0.3 1 calc R U P A 1
C54 C 0.2984(9) 0.1764(10) 0.4022(17) 0.121(8) Uiso 0.3 1 d D . P A 1
H54 H 0.2659 0.1696 0.3794 0.146 Uiso 0.3 1 calc R U P A 1
C55 C 0.3347(5) 0.1912(5) 0.3378(13) 0.054(3) Uiso 0.3 1 d D . P A 1
H55 H 0.3269 0.1916 0.2609 0.064 Uiso 0.3 1 calc R U P A 1
C56 C 0.3821(5) 0.2064(6) 0.3614(12) 0.065(4) Uiso 0.3 1 d D . P A 1
H56 H 0.4021 0.2191 0.3037 0.078 Uiso 0.3 1 calc R U P A 1
C57 C 0.4513(4) 0.2169(4) 0.4976(10) 0.046(3) Uiso 0.3 1 d . . P A 1
H57A H 0.4569 0.2118 0.5772 0.069 Uiso 0.3 1 calc R U P A 1
H57B H 0.4567 0.2514 0.4793 0.069 Uiso 0.3 1 calc R U P A 1
H57C H 0.4740 0.1966 0.4550 0.069 Uiso 0.3 1 calc R U P A 1
N1 N 0.59944(8) 0.04507(8) 0.20888(18) 0.0244(4) Uani 1 1 d . . . . .
N2 N 0.39069(8) -0.12122(8) 0.50942(18) 0.0245(4) Uani 1 1 d . . . . .
O1 O 0.53428(7) 0.08371(8) 0.35892(15) 0.0288(4) Uani 1 1 d . . . . .
O2 O 0.67238(6) 0.08358(7) 0.34242(15) 0.0254(4) Uani 1 1 d . . . . .
O3 O 0.39636(7) -0.02495(7) 0.56862(16) 0.0284(4) Uani 1 1 d . . . . .
O4 O 0.40027(7) -0.14227(7) 0.73316(16) 0.0280(4) Uani 1 1 d . . . . .
O5 O 0.32799(7) 0.07430(7) 0.11741(16) 0.0293(4) Uani 1 1 d . . . . .
O6 O 0.2628(9) 0.2558(16) 0.7301(10) 0.130(14) Uani 0.25 1 d . . P B 1
O7A O 0.2817(5) 0.1860(5) 0.5978(12) 0.078(4) Uiso 0.25 1 d . . P C 2
O7B O 0.3109(7) 0.1873(7) 0.2725(16) 0.108(5) Uiso 0.25 1 d . . P D 2
O8 O 0.40958(15) 0.18299(13) 0.5455(3) 0.0526(9) Uani 0.7 1 d . . P E 2
O9 O 0.49445(13) 0.24787(10) 0.5824(3) 0.0430(8) Uani 0.7 1 d . . P F 2
Mn1 Mn 0.60353(2) 0.08395(2) 0.34912(3) 0.02247(13) Uani 1 1 d . . . . .
O7C O 0.3478(11) 0.2106(11) 0.309(2) 0.119(8) Uiso 0.2 1 d . . P G 3


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.321(3) . ?
C1 C2 1.410(4) . ?
C1 C6 1.413(4) . ?
C2 C3 1.382(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 C29 1.491(4) . ?
C5 C6 1.408(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.442(4) . ?
C7 N1 1.285(3) . ?
C7 H7 0.9500 . ?
C8 O2 1.346(3) . ?
C8 C9 1.399(4) . ?
C8 C13 1.407(4) . ?
C9 C10 1.394(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.500(4) . ?
C14 N1 1.482(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O3 1.315(3) . ?
C15 C16 1.414(4) . ?
C15 C20 1.418(4) . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.410(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(4) . ?
C18 C35 1.487(4) . ?
C19 C20 1.411(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.437(4) . ?
C21 N2 1.289(3) . ?
C21 H21 0.9500 . ?
C22 O4 1.343(3) . ?
C22 C23 1.398(4) . ?
C22 C27 1.407(4) . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.509(4) . ?
C28 N2 1.474(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.398(4) . ?
C29 C34 1.410(4) . ?
C30 C31 1.378(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(4) . ?
C33 C41 1.526(4) . ?
C34 O5 1.397(3) . ?
C35 C40 1.400(4) . ?
C35 C36 1.401(4) . ?
C36 C37 1.390(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.400(4) . ?
C39 C41 1.528(4) . ?
C40 O5 1.398(3) . ?
C41 C43 1.523(5) . ?
C41 C42 1.543(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.379(5) . ?
C44 C49 1.403(5) . ?
C44 C50 1.509(5) . ?
C45 C46 1.385(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.396(14) . ?
C51 C52 1.411(14) . ?
C51 C57 1.484(19) . ?
C52 C53 1.336(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.362(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.323(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(13) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
N1 Mn1 1.999(2) . ?
N2 Mn1 1.991(2) 5_656 ?
O1 Mn1 1.8991(19) . ?
O2 Mn1 1.8862(18) . ?
O3 Mn1 1.8941(19) 5_656 ?
O4 Mn1 1.8813(19) 5_656 ?
O6 O6 0.54(5) 4 ?
O6 O6 0.54(5) 3 ?
O6 O6 0.77(7) 2 ?
Mn1 O4 1.8813(19) 5_656 ?
Mn1 O3 1.8940(19) 5_656 ?
Mn1 N2 1.991(2) 5_656 ?
Mn1 Mn1 8.1499(8) 5_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.0(2) . . ?
O1 C1 C6 123.1(2) . . ?
C2 C1 C6 117.8(2) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 122.2(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.1(2) . . ?
C5 C4 C29 120.3(2) . . ?
C3 C4 C29 122.4(2) . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 C7 117.8(2) . . ?
C1 C6 C7 121.9(2) . . ?
N1 C7 C6 125.3(2) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
O2 C8 C9 121.1(2) . . ?
O2 C8 C13 119.2(2) . . ?
C9 C8 C13 119.7(2) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 119.8(2) . . ?
C12 C13 C14 122.8(2) . . ?
C8 C13 C14 117.5(2) . . ?
N1 C14 C13 109.1(2) . . ?
N1 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
N1 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O3 C15 C16 118.6(2) . . ?
O3 C15 C20 123.1(2) . . ?
C16 C15 C20 118.2(2) . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 117.9(2) . . ?
C19 C18 C35 119.9(2) . . ?
C17 C18 C35 122.1(2) . . ?
C18 C19 C20 122.0(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C15 119.5(2) . . ?
C19 C20 C21 119.1(2) . . ?
C15 C20 C21 121.1(2) . . ?
N2 C21 C20 125.6(2) . . ?
N2 C21 H21 117.2 . . ?
C20 C21 H21 117.2 . . ?
O4 C22 C23 120.1(3) . . ?
O4 C22 C27 120.3(2) . . ?
C23 C22 C27 119.5(3) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.4(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C22 119.5(3) . . ?
C26 C27 C28 122.9(3) . . ?
C22 C27 C28 117.6(2) . . ?
N2 C28 C27 109.5(2) . . ?
N2 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
N2 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C34 116.4(2) . . ?
C30 C29 C4 119.7(2) . . ?
C34 C29 C4 124.0(2) . . ?
C31 C30 C29 122.4(3) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C30 C31 C32 119.7(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 118.3(3) . . ?
C32 C33 C41 123.3(3) . . ?
C34 C33 C41 118.4(3) . . ?
O5 C34 C33 120.0(2) . . ?
O5 C34 C29 117.5(2) . . ?
C33 C34 C29 122.5(3) . . ?
C40 C35 C36 117.1(2) . . ?
C40 C35 C18 124.1(2) . . ?
C36 C35 C18 118.8(2) . . ?
C37 C36 C35 121.3(3) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 118.0(3) . . ?
C38 C39 C41 123.7(3) . . ?
C40 C39 C41 118.2(2) . . ?
O5 C40 C39 120.3(2) . . ?
O5 C40 C35 117.0(2) . . ?
C39 C40 C35 122.7(2) . . ?
C43 C41 C33 111.7(3) . . ?
C43 C41 C39 111.5(3) . . ?
C33 C41 C39 107.4(2) . . ?
C43 C41 C42 109.5(4) . . ?
C33 C41 C42 108.5(3) . . ?
C39 C41 C42 108.1(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 118.1(3) . . ?
C45 C44 C50 120.9(3) . . ?
C49 C44 C50 121.0(4) . . ?
C44 C45 C46 121.1(4) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C47 C46 C45 120.0(4) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 119.7(4) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C44 121.1(4) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 106.4(14) . . ?
C56 C51 C57 122.2(12) . . ?
C52 C51 C57 131.2(13) . . ?
C53 C52 C51 129.3(18) . . ?
C53 C52 H52 115.4 . . ?
C51 C52 H52 115.4 . . ?
C52 C53 C54 124(2) . . ?
C52 C53 H53 118.1 . . ?
C54 C53 H53 118.1 . . ?
C55 C54 C53 107(2) . . ?
C55 C54 H54 126.4 . . ?
C53 C54 H54 126.4 . . ?
C54 C55 C56 132.2(17) . . ?
C54 C55 H55 113.9 . . ?
C56 C55 H55 113.9 . . ?
C55 C56 C51 120.3(14) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C7 N1 C14 119.4(2) . . ?
C7 N1 Mn1 125.18(18) . . ?
C14 N1 Mn1 115.38(16) . . ?
C21 N2 C28 120.8(2) . . ?
C21 N2 Mn1 122.57(18) . 5_656 ?
C28 N2 Mn1 116.17(17) . 5_656 ?
C1 O1 Mn1 126.60(16) . . ?
C8 O2 Mn1 121.05(15) . . ?
C15 O3 Mn1 124.59(16) . 5_656 ?
C22 O4 Mn1 121.77(16) . 5_656 ?
C34 O5 C40 115.9(2) . . ?
O6 O6 O6 89.99(6) 4 3 ?
O6 O6 O6 44.996(5) 4 2 ?
O6 O6 O6 45.00(7) 3 2 ?
O4 Mn1 O2 92.13(8) 5_656 . ?
O4 Mn1 O3 176.91(8) 5_656 5_656 ?
O2 Mn1 O3 90.92(8) . 5_656 ?
O4 Mn1 O1 88.88(8) 5_656 . ?
O2 Mn1 O1 178.78(8) . . ?
O3 Mn1 O1 88.07(8) 5_656 . ?
O4 Mn1 N2 91.14(9) 5_656 5_656 ?
O2 Mn1 N2 87.71(8) . 5_656 ?
O3 Mn1 N2 89.41(9) 5_656 5_656 ?
O1 Mn1 N2 91.60(8) . 5_656 ?
O4 Mn1 N1 90.24(9) 5_656 . ?
O2 Mn1 N1 90.97(8) . . ?
O3 Mn1 N1 89.29(9) 5_656 . ?
O1 Mn1 N1 89.69(8) . . ?
N2 Mn1 N1 178.13(9) 5_656 . ?
O4 Mn1 Mn1 132.42(6) 5_656 5_656 ?
O2 Mn1 Mn1 135.29(6) . 5_656 ?
O3 Mn1 Mn1 44.57(6) 5_656 5_656 ?
O1 Mn1 Mn1 43.65(6) . 5_656 ?
N2 Mn1 Mn1 87.88(6) 5_656 5_656 ?
N1 Mn1 Mn1 92.13(6) . 5_656 ?

_refine_diff_density_max         1.128
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.086

_shelxl_version_number           2013-4

#==============================================================================

